iterations/neb0_image07_iter32.sci output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
#MD System 2.0
@Title neb0_image07
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
WyckoffPosition int -1
@end
@data
6 {} {0.218673516573 0.526270448987 0.331772944077} C1 1 1
14 {} {0.27247703365 0.4891781341 0.289850708432} Si1 2 1
14 {} {0.172007665125 0.534770498886 0.250924307982} Si2 3 1
8 {} {0.285132342787 0.521875050114 0.19181117183} O1 4 1
8 {} {0.312159013793 0.510115242533 0.36112972174} O2 5 1
6 {} {0.270684999555 0.395978473687 0.283209708591} C2 6 1
6 {} {0.140501821927 0.455036475112 0.233129405159} C3 7 1
8 {} {0.196443121471 0.560935541699 0.15667902409} O3 8 1
8 {} {0.136586303434 0.595672337785 0.278208639897} O4 9 1
14 {} {0.363716823177 0.538502536375 0.365735788297} Si3 10 1
7 {} {0.397708374606 0.474444709279 0.406877306409} N1 11 1
14 {} {0.450697151229 0.472860485963 0.36070121212} Si4 12 1
14 {} {0.378046262877 0.420798207601 0.491212472066} Si5 13 1
7 {} {0.349136551395 0.458923499186 0.576593966841} N2 14 1
7 {} {0.466295148108 0.556441414796 0.3585564427} N3 15 1
1 {} {0.207102383086 0.49765685526 0.390267968994} H1 16 1
1 {} {0.226626244268 0.577065485536 0.355924868955} H2 17 1
1 {} {0.259730478729 0.542431962067 0.161320459937} H3 18 1
1 {} {0.26549523619 0.372922395894 0.348976113927} H4 19 1
1 {} {0.30239804519 0.376952888604 0.256412522418} H5 20 1
1 {} {0.243908016476 0.379000138501 0.238416620473} H6 21 1
1 {} {0.113966187163 0.46124421569 0.183079828402} H7 22 1
1 {} {0.12493984354 0.437368110583 0.295355340826} H8 23 1
1 {} {0.162858842747 0.415125497484 0.209587487351} H9 24 1
1 {} {0.177915830223 0.583729544246 0.113418370984} H10 25 1
1 {} {0.108249358819 0.583183569237 0.304118554083} H11 26 1
1 {} {0.380140852881 0.558275155011 0.275925019177} H12 27 1
1 {} {0.363109706942 0.597312503355 0.427362049205} H13 28 1
1 {} {0.477220724467 0.424633682627 0.41710033594} H14 29 1
1 {} {0.454326320898 0.451625584821 0.26571676882} H15 30 1
1 {} {0.346653884732 0.371395446278 0.450675370356} H16 31 1
1 {} {0.417986103011 0.387013444355 0.529777563478} H17 32 1
1 {} {0.317575467543 0.47570114952 0.565100561792} H18 33 1
1 {} {0.365186628874 0.489659151704 0.620149446843} H19 34 1
1 {} {0.495094802742 0.56644191983 0.322819957847} H20 35 1
1 {} {0.468187635585 0.578152180075 0.420013606262} H21 36 1
6 {} {0.644198853492 0.640715390377 0.480836283789} C4 37 1
14 {} {0.604821741234 0.576961473535 0.436315232096} Si6 38 1
14 {} {0.639562172222 0.726854436699 0.435596060545} Si7 39 1
8 {} {0.598446264578 0.584810564244 0.326791823439} O5 40 1
8 {} {0.622943706373 0.500922980369 0.457009443277} O6 41 1
6 {} {0.550048649297 0.583206444278 0.49221696028} C5 42 1
6 {} {0.591588861651 0.776615425321 0.480670988809} C6 43 1
8 {} {0.634836556087 0.715446966464 0.325330871076} O7 44 1
8 {} {0.686947016935 0.768467621219 0.451088710669} O8 45 1
14 {} {0.632524156018 0.42281579242 0.429555930511} Si8 46 1
7 {} {0.586969681835 0.370873214959 0.44731218773} N4 47 1
14 {} {0.567537846471 0.321593170722 0.359013160159} Si9 48 1
14 {} {0.562333182759 0.367600485402 0.554111028193} Si10 49 1
7 {} {0.597870035903 0.386315383754 0.640436255417} N5 50 1
7 {} {0.602283393575 0.258791960917 0.321119919184} N6 51 1
1 {} {0.637998568174 0.641147179625 0.55333369745} H22 52 1
1 {} {0.67840457338 0.622448220917 0.468986128193} H23 53 1
1 {} {0.611292872256 0.625846067633 0.301856191661} H24 54 1
1 {} {0.549851525027 0.575975608335 0.565119418672} H25 55 1
1 {} {0.532934521761 0.540264302527 0.461377789082} H26 56 1
1 {} {0.532754950403 0.629636123328 0.475187536853} H27 57 1
1 {} {0.590850989664 0.82705102602 0.451213626693} H28 58 1
1 {} {0.593629099363 0.782282570897 0.553599191828} H29 59 1
1 {} {0.559460761664 0.752632786858 0.465500502048} H30 60 1
1 {} {0.642800323276 0.75280028815 0.28719337669} H31 61 1
1 {} {0.687134173046 0.803103270206 0.49633041517} H32 62 1
1 {} {0.643850865956 0.418069448833 0.332382809279} H33 63 1
1 {} {0.671709369228 0.402675143423 0.48427110188} H34 64 1
1 {} {0.525704423551 0.289703638982 0.391887972167} H35 65 1
1 {} {0.559281761935 0.364715285586 0.27932813488} H36 66 1
1 {} {0.525339020663 0.416948801877 0.561476192373} H37 67 1
1 {} {0.545134836373 0.298046036178 0.565718722197} H38 68 1
1 {} {0.604008485596 0.434988106455 0.656010128536} H39 69 1
1 {} {0.624774476634 0.357190070435 0.654236666592} H40 70 1
1 {} {0.626996838486 0.270016782039 0.277190267436} H41 71 1
1 {} {0.611914569256 0.221076940547 0.362291740374} H42 72 1
@end
@Columns Cell
Constraints string {a b c A B G}
Origin int {{0 0 0}}
Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
SpaceGroupNumber int 1
ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
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@data
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Criteria string {{}}
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Type string atom
UseColor int 0
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@data
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